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CHEBI:190036 - Phytolaccoside I
| Formula | C47H74O19 |
| Net Charge | 0 |
| Average Mass | 943.090 |
| Monoisotopic Mass | 942.48243 |
| SMILES | CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C(=O)O)CCC7(C(=O)O)CCC56C)C4(C)CO)OCC(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O |
| InChI | InChI=1S/C47H74O19/c1-21-29(51)32(54)34(56)37(62-21)65-36-33(55)31(53)25(18-48)63-39(36)66-35-30(52)24(50)19-61-38(35)64-28-10-11-43(3)26(44(28,4)20-49)9-12-46(6)27(43)8-7-22-23-17-42(2,40(57)58)13-15-47(23,41(59)60)16-14-45(22,46)5/h7,21,23-39,48-56H,8-20H2,1-6H3,(H,57,58)(H,59,60) |
| InChIKey | ZIGYVPCMVRRVNL-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Brassica napus (ncbitaxon:3708) | flower (BTO:0000469) | MetaboLights (MTBLS3950) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Phytolaccoside I (CHEBI:190036) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| HMDB0040810 | HMDB |